1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine

C23H32N4O3 — CID 111056307

IUPAC1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H32N4O3/c1-3-29-20-9-10-22(30-4-2)21(13-20)26-23(24)25-14-19(28)16-27-12-11-17-7-5-6-8-18(17)15-27/h5-10,13,19,28H,3-4,11-12,14-16H2,1-2H3,(H3,24,25,26)
InChIKeyXHIQGGBYBRRRPQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.63
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine

1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine (PubChem CID 111056307) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
PubChem CID111056307
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H32N4O3/c1-3-29-20-9-10-22(30-4-2)21(13-20)26-23(24)25-14-19(28)16-27-12-11-17-7-5-6-8-18(17)15-27/h5-10,13,19,28H,3-4,11-12,14-16H2,1-2H3,(H3,24,25,26)
InChIKeyXHIQGGBYBRRRPQ-UHFFFAOYSA-N
XLogP2.63
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111056240
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056258
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111801115
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
1-(2,5-diethoxyphenyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816925
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 60586475
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287
1-(2,5-diethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033288
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111378391

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine (CID 111056307) is 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine?
The InChIKey is XHIQGGBYBRRRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-3-29-20-9-10-22(30-4-2)21(13-20)26-23(24)25-14-19(28)16-27-12-11-17-7-5-6-8-18(17)15-27/h5-10,13,19,28H,3-4,11-12,14-16H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine has a molecular weight of 412.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111056307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).